| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266337
Max Phase: Preclinical
Molecular Formula: C28H23ClN4O3
Molecular Weight: 498.97
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)CCc2cn(Cc3ccc4oc(-c5ccc(Cl)cc5)cc(=O)c4c3)nn2)cc1
Standard InChI: InChI=1S/C28H23ClN4O3/c1-18-2-9-22(10-3-18)30-28(35)13-11-23-17-33(32-31-23)16-19-4-12-26-24(14-19)25(34)15-27(36-26)20-5-7-21(29)8-6-20/h2-10,12,14-15,17H,11,13,16H2,1H3,(H,30,35)
Standard InChI Key: KHGUGROSOFRCAF-UHFFFAOYSA-N
Associated Targets(Human)
Monoamine oxidase B 8835 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 498.97 | Molecular Weight (Monoisotopic): 498.1459 | AlogP: 5.63 | #Rotatable Bonds: 7 |
| Polar Surface Area: 90.02 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.31 | CX LogP: 5.25 | CX LogD: 5.25 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.31 | Np Likeness Score: -1.33 |
References
| 1. Guglielmi P, Mathew B, Secci D, Carradori S.. (2020) Chalcones: Unearthing their therapeutic possibility as monoamine oxidase B inhibitors., 205 [PMID:32920430] [10.1016/j.ejmech.2020.112650] |
Source
Source(1):